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149981-25-9

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Basic Information
CAS No.: 149981-25-9
Name: 1-ALLYL-3,7-DIMETHYL-8-P-SULFOPHENYLXANTHINE, SODIUM SALT
Molecular Structure:
Molecular Structure of 149981-25-9 (1-ALLYL-3,7-DIMETHYL-8-P-SULFOPHENYLXANTHINE, SODIUM SALT)
Formula: C16H16N4O5S
Molecular Weight: 398.37
Synonyms: Benzenesulfonicacid, 4-[2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1-(2-propenyl)-1H-purin-8-yl]-(9CI);4-(1-Allyl-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid;4-[3,7-Dimethyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]benzenesulfonic acid;
Density: 1.49 g/cm3
Melting Point: >300 °C
PSA: 124.57000
LogP: 1.61420
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Specification

The CAS registry number of Benzenesulfonic acid,4-[2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]- is 149981-25-9. The systematic name is 4-[3,7-dimethyl-2,6-dioxo-1-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]benzenesulfonic acid. In addition, the molecular formula is C16H16N4O5S and the molecular weight is 376.39. What's more, it is a kind of white solid and belongs to the classes of All Inhibitors; Inhibitors; Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides.

Physical properties about this chemical are: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.28; (4)ACD/LogD (pH 7.4): -3.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 110.19 Å2; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 95.31 cm3; (15)Molar Volume: 251.2 cm3; (16)Polarizability: 37.78 ×10-24cm3; (17)Surface Tension: 62.1 dyne/cm; (18)Density: 1.49 g/cm3.

Preparation of Benzenesulfonic acid,4-[2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]-: it can be prepared by 3-iodo-propene and 3,7-dimethyl-8-(4-sulfophenyl)xanthine. This reaction will need reagent NaH and solvent dimethylformamide. The reaction time is 8 hours with ambient temperature. The yield is about 73%.

Benzenesulfonic acid,4-[2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1-(2-propen-1-yl)-1H-purin-8-yl]- can be prepared by 3-iodo-propene and 3,7-dimethyl-8-(4-sulfophenyl)xanthine

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c3ccc(c2nc1N(C(=O)N(C(=O)c1n2C)C\C=C)C)cc3
(2)InChI: InChI=1/C16H16N4O5S/c1-4-9-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)10-5-7-11(8-6-10)26(23,24)25/h4-8H,1,9H2,2-3H3,(H,23,24,25)
(3)InChIKey: CDMZOKMMANFJMU-UHFFFAOYAG